Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01050021
Common Name3-hydroxy caprylic acid
Systematic Name3-hydroxy-octanoic acid
Synonyms-
Exact Mass
160.1099 (neutral)    Calculate m/z:
FormulaC8H16O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHydroxy fatty acids [FA0105]
LIPIDBANK IDDFA0287
PubChem CID26613
HMDB IDHMDB0001954
CHEBI ID37098
PlantFA ID10251
CAYMAN ID24609
InChIKeyNDPLAKGOSZHTPH-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
SMILESC(O)(CCCCC)CC(=O)O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms11Rings0Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
170.69Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP1.69Molar
Refractivity
42.91